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Chemical ID: 7209912
Chemical ID:
7209912
Name [?]:
4-[5-[[2-(cyanomethoxy)phenyl]methylene]-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
c1ccc(c(c1)C=C2C(=O)NC(=Nc3ccc(cc3)C(=O)[O-])S2)OCC#N
InChi [?]:
InChI=1/C19H13N3O4S/c20-9-10-26-15-4-2-1-3-13(15)11-16-17(23)22-19(27-16)21-14-7-5-12(6-8-14)18(24)25/h1-8,11H,10H2,(H,24,25)(H,21,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,16,18,15,19,26,25,7,17,5,14,4,8,9,20,12,27,13,11,10,21,22,24,23/E:(5,6)(7,8)(24,25)/rA:27nCCCCCCCCCONCNCCCCCCCOO-SOCCN/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s8s12;s4;s24;s25;t26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H12N3O4S- |
All Atoms: | 39 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.2975 |
Area: | 594.664 |
Solvation: | -45.1642 |
Coulombic: | -40.345 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 1.63 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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